(2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid

C18H18F3NO3 — CID 120511530

IUPAC(2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C18H18F3NO3/c19-18(20,21)12-25-15-8-4-7-14(9-15)11-22-16(17(23)24)10-13-5-2-1-3-6-13/h1-9,16,22H,10-12H2,(H,23,24)/t16-/m1/s1
InChIKeyFZCLWYKUJBEFDH-MRXNPFEDSA-N
MW353.34 g/mol
LogP3.41
Rot. Bonds8

About (2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid

(2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid (PubChem CID 120511530) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is (2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name(2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
PubChem CID120511530
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Name(2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid
SMILESO=C(O)[C@@H](Cc1ccccc1)NCc1cccc(OCC(F)(F)F)c1
InChIInChI=1S/C18H18F3NO3/c19-18(20,21)12-25-15-8-4-7-14(9-15)11-22-16(17(23)24)10-13-5-2-1-3-6-13/h1-9,16,22H,10-12H2,(H,23,24)/t16-/m1/s1
InChIKeyFZCLWYKUJBEFDH-MRXNPFEDSA-N
XLogP3.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]pentanoic acid
CID 120509529
(2S)-2-[(3-phenoxyphenyl)methylamino]-3-phenylpropanoic acid
CID 99796479
2-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]ethanol
CID 111421772
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 165368998
(2S)-3-phenyl-2-[[2-[2-(2,2,2-trifluoroethoxy)phenoxy]acetyl]amino]propanoic acid
CID 119366611
2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 82364596
2-[(3-phenylmethoxyphenyl)methylamino]pentanoic acid
CID 120509588
methyl 2-amino-3-[3-(2,2,2-trifluoroethoxy)phenyl]propanoate
CID 138985988
N-[1-oxo-1-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propan-2-yl]benzamide
CID 55712296
tert-butyl N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamate
CID 58686888
3-amino-2-methyl-3-phenyl-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119712578

Frequently Asked Questions

What is the IUPAC name of (2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid?
The IUPAC name of (2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid (CID 120511530) is (2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid.
What is the SMILES notation for (2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid?
The canonical SMILES for (2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid is O=C(O)[C@@H](Cc1ccccc1)NCc1cccc(OCC(F)(F)F)c1.
What is the InChIKey of (2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid?
The InChIKey is FZCLWYKUJBEFDH-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18F3NO3/c19-18(20,21)12-25-15-8-4-7-14(9-15)11-22-16(17(23)24)10-13-5-2-1-3-6-13/h1-9,16,22H,10-12H2,(H,23,24)/t16-/m1/s1.
What are the key properties of (2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid?
(2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid has a molecular weight of 353.34 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-phenyl-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 120511530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).